REMARK Name = BDB062729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.988 0.538 1.931 0.00 0.00 -0.291 N ATOM 2 C LIG 1 1.530 -0.670 1.417 0.00 0.00 +0.247 C ATOM 3 O LIG 1 2.130 -1.732 1.557 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.243 -0.641 0.658 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.175 -1.812 0.009 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.384 -1.851 -0.698 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.163 -0.688 -0.753 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.759 0.489 -0.102 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.544 0.525 0.606 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.090 1.739 1.377 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.431 1.792 1.446 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.639 1.635 -0.170 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -3.724 2.022 0.667 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -4.280 3.168 0.220 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -3.567 3.484 -0.876 0.00 0.00 -0.271 N ATOM 16 C LIG 1 -2.574 2.592 -1.156 0.00 0.00 +0.117 A BRANCH 13 17 ATOM 17 C LIG 1 -4.215 1.283 1.882 0.00 0.00 +0.437 C ATOM 18 F LIG 1 -4.628 0.023 1.567 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -5.262 1.887 2.504 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -3.236 1.146 2.818 0.00 0.00 -0.164 F ENDBRANCH 13 17 BRANCH 15 21 ATOM 21 C LIG 1 -3.894 4.681 -1.627 0.00 0.00 +0.140 C ATOM 22 C LIG 1 -5.025 4.447 -2.613 0.00 0.00 +0.029 C ENDBRANCH 15 21 ENDBRANCH 8 12 BRANCH 1 23 ATOM 23 C LIG 1 3.319 0.581 2.537 0.00 0.00 +0.163 C BRANCH 23 26 ATOM 24 C LIG 1 5.990 0.174 -0.141 0.00 0.00 -0.044 A ATOM 25 C LIG 1 5.001 -0.135 0.797 0.00 0.00 +0.028 A ATOM 26 C LIG 1 4.414 0.891 1.537 0.00 0.00 +0.059 A ATOM 27 N LIG 1 4.752 2.197 1.367 0.00 0.00 -0.258 NA ATOM 28 C LIG 1 5.709 2.472 0.455 0.00 0.00 +0.111 A ATOM 29 C LIG 1 6.346 1.512 -0.314 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.826 -1.207 -2.226 0.00 0.00 +0.009 C ATOM 31 C LIG 1 6.628 -0.910 -0.968 0.00 0.00 +0.032 C ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 6 32 ATOM 32 C LIG 1 -1.835 -3.110 -1.397 0.00 0.00 +0.158 C BRANCH 32 33 ATOM 33 N LIG 1 -2.072 -4.208 -0.473 0.00 0.00 -0.330 N ATOM 34 C LIG 1 -3.155 -4.380 0.361 0.00 0.00 +0.107 A ATOM 35 C LIG 1 -4.257 -3.399 0.517 0.00 0.00 +0.086 C ATOM 36 N LIG 1 -3.063 -5.529 1.003 0.00 0.00 -0.241 NA ATOM 37 C LIG 1 -1.896 -6.106 0.584 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -1.266 -5.309 -0.340 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8